AMBER Archive (2006)

Subject: Re: AMBER: Second derivative matrix

From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 27 2006 - 03:36:57 CDT

On Sat, Jun 24, 2006, mbrut_at_laas.fr wrote:

> If I well understand, the hessian matrix is never calculated in a full
> hessian matrix but only in fragments 6*6 matrix ?
> You say : "These items are later inserted into the "full" Hessian matrix."
>
> But where ?

The Hessian is stored in array "x", starting at position "mh" (i.e. x(mh)
is the first element of the complete hessian matrix. I believe this is stored
as the upper half-matrix, stored columnwise.

....dac

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